2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine

C18H29N5O — CID 97390239

IUPAC2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCc2ncc(CN(C)Cc3ccco3)n2CC1
InChIInChI=1S/C18H29N5O/c1-20(2)8-9-22-7-6-18-19-13-16(23(18)11-10-22)14-21(3)15-17-5-4-12-24-17/h4-5,12-13H,6-11,14-15H2,1-3H3
InChIKeyQHWITVYIOMWZHY-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.53
Rot. Bonds7

About 2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine

2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine (PubChem CID 97390239) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine
PubChem CID97390239
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCc2ncc(CN(C)Cc3ccco3)n2CC1
InChIInChI=1S/C18H29N5O/c1-20(2)8-9-22-7-6-18-19-13-16(23(18)11-10-22)14-21(3)15-17-5-4-12-24-17/h4-5,12-13H,6-11,14-15H2,1-3H3
InChIKeyQHWITVYIOMWZHY-UHFFFAOYSA-N
XLogP1.53
TPSA40.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine (CID 97390239) is 2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine is CN(C)CCN1CCc2ncc(CN(C)Cc3ccco3)n2CC1.
What is the InChIKey of 2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine?
The InChIKey is QHWITVYIOMWZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-20(2)8-9-22-7-6-18-19-13-16(23(18)11-10-22)14-21(3)15-17-5-4-12-24-17/h4-5,12-13H,6-11,14-15H2,1-3H3.
What are the key properties of 2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine?
2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine has a molecular weight of 331.46 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 97390239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).